(2R)-N-[(1S)-1-[3-chloro-5-methyl-2-[[2-methyl-4-(5-methyl-1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-hydroxybutanamide

C27H30ClN5O3 — CID 167066204

About (2R)-N-[(1S)-1-[3-chloro-5-methyl-2-[[2-methyl-4-(5-methyl-1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-hydroxybutanamide

(2R)-N-[(1S)-1-[3-chloro-5-methyl-2-[[2-methyl-4-(5-methyl-1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-hydroxybutanamide (PubChem CID 167066204) has the molecular formula C27H30ClN5O3 and a molecular weight of 508.02 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-[3-chloro-5-methyl-2-[[2-methyl-4-(5-methyl-1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-hydroxybutanamide.

Molecular Properties

• Compound Name: (2R)-N-[(1S)-1-[3-chloro-5-methyl-2-[[2-methyl-4-(5-methyl-1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-hydroxybutanamide
• PubChem CID: 167066204
• Molecular Formula: C27H30ClN5O3
• Molecular Weight: 508.02 g/mol
• Exact Mass: 507.20
• IUPAC Name: (2R)-N-[(1S)-1-[3-chloro-5-methyl-2-[[2-methyl-4-(5-methyl-1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-hydroxybutanamide
• SMILES: CC[C@@H](O)C(=O)N[C@@H](C)c1cc(C)cc(Cl)c1COc1cccc2c(-n3ncnc3C)cc(C)nc12
• InChI: InChI=1S/C27H30ClN5O3/c1-6-24(34)27(35)32-17(4)20-10-15(2)11-22(28)21(20)13-36-25-9-7-8-19-23(12-16(3)31-26(19)25)33-18(5)29-14-30-33/h7-12,14,17,24,34H,6,13H2,1-5H3,(H,32,35)/t17-,24+/m0/s1
• InChIKey: BFHSRYQYNFGRDH-BXKMTCNYSA-N
• XLogP: 4.92
• TPSA: 102.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.02
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-1-[3-chloro-5-methyl-2-[[2-methyl-4-(5-methyl-1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-hydroxybutanamide?

The IUPAC name of (2R)-N-[(1S)-1-[3-chloro-5-methyl-2-[[2-methyl-4-(5-methyl-1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-hydroxybutanamide (CID 167066204) is (2R)-N-[(1S)-1-[3-chloro-5-methyl-2-[[2-methyl-4-(5-methyl-1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-hydroxybutanamide.

What is the SMILES notation for (2R)-N-[(1S)-1-[3-chloro-5-methyl-2-[[2-methyl-4-(5-methyl-1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-hydroxybutanamide?

The canonical SMILES for (2R)-N-[(1S)-1-[3-chloro-5-methyl-2-[[2-methyl-4-(5-methyl-1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-hydroxybutanamide is CC[C@@H](O)C(=O)N[C@@H](C)c1cc(C)cc(Cl)c1COc1cccc2c(-n3ncnc3C)cc(C)nc12.

What is the InChIKey of (2R)-N-[(1S)-1-[3-chloro-5-methyl-2-[[2-methyl-4-(5-methyl-1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-hydroxybutanamide?

The InChIKey is BFHSRYQYNFGRDH-BXKMTCNYSA-N. The full InChI is InChI=1S/C27H30ClN5O3/c1-6-24(34)27(35)32-17(4)20-10-15(2)11-22(28)21(20)13-36-25-9-7-8-19-23(12-16(3)31-26(19)25)33-18(5)29-14-30-33/h7-12,14,17,24,34H,6,13H2,1-5H3,(H,32,35)/t17-,24+/m0/s1.

What are the key properties of (2R)-N-[(1S)-1-[3-chloro-5-methyl-2-[[2-methyl-4-(5-methyl-1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-hydroxybutanamide?

(2R)-N-[(1S)-1-[3-chloro-5-methyl-2-[[2-methyl-4-(5-methyl-1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-hydroxybutanamide has a molecular weight of 508.02 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(1S)-1-[3-chloro-5-methyl-2-[[2-methyl-4-(5-methyl-1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-hydroxybutanamide is sourced from PubChem (CID 167066204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).